(3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

C24H25NO4 — CID 69225551

IUPAC(3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C24H25NO4/c1-28-21-14-13-19(15-22(21)29-2)20(16-23(26)27)25-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,24-25H,16H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyNLMPEYMMPNHZNE-FQEVSTJZSA-N
MW391.47 g/mol
LogP4.60
Rot. Bonds9

About (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

(3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 69225551) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID69225551
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C24H25NO4/c1-28-21-14-13-19(15-22(21)29-2)20(16-23(26)27)25-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,24-25H,16H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyNLMPEYMMPNHZNE-FQEVSTJZSA-N
XLogP4.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Moexiprilat
CID 55331
Methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
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[(Z,7R)-18-[(4-hydroxy-3-methoxyphenyl)methylamino]-18-oxooctadec-9-en-7-yl] acetate
CID 44348331
Methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
CID 5034241
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-adamantanecarboxamide
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PhAR
CID 57340639
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
Methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 13040909
3-(3,4-dimethoxyphenyl)-N-(1-phenylethyl)propanamide
CID 5035732
Benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855847
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
Ethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3238905

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (CID 69225551) is (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is NLMPEYMMPNHZNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25NO4/c1-28-21-14-13-19(15-22(21)29-2)20(16-23(26)27)25-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,24-25H,16H2,1-2H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
(3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 69225551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).